(2S)-3-[[3-(2-fluoroethoxy)phenyl]methylsulfanyl]-2-[[(2S)-4-hydroxy-2-[4-[(2-sulfamoyl-1,3-benzothiazol-5-yl)oxymethyl]triazol-1-yl]butanoyl]amino]propanoic acid

C26H29FN6O8S3 — CID 25177873

IUPAC(2S)-3-[[3-(2-fluoroethoxy)phenyl]methylsulfanyl]-2-[[(2S)-4-hydroxy-2-[4-[(2-sulfamoyl-1,3-benzothiazol-5-yl)oxymethyl]triazol-1-yl]butanoyl]amino]propanoic acid
SMILESNS(=O)(=O)c1nc2cc(OCc3cn(C(CCO)C(=O)N[C@H](CSCc4cccc(OCCF)c4)C(=O)O)nn3)ccc2s1
InChIInChI=1S/C26H29FN6O8S3/c27-7-9-40-18-3-1-2-16(10-18)14-42-15-21(25(36)37)29-24(35)22(6-8-34)33-12-17(31-32-33)13-41-19-4-5-23-20(11-19)30-26(43-23)44(28,38)39/h1-5,10-12,21-22,34H,6-9,13-15H2,(H,29,35)(H,36,37)(H2,28,38,39)/t21-,22?/m1/s1
InChIKeyFHTQSCXTRUNRGM-ZMFCMNQTSA-N
MW668.75 g/mol
LogP1.89
Rot. Bonds17

About (2S)-3-[[3-(2-fluoroethoxy)phenyl]methylsulfanyl]-2-[[(2S)-4-hydroxy-2-[4-[(2-sulfamoyl-1,3-benzothiazol-5-yl)oxymethyl]triazol-1-yl]butanoyl]amino]propanoic acid

(2S)-3-[[3-(2-fluoroethoxy)phenyl]methylsulfanyl]-2-[[(2S)-4-hydroxy-2-[4-[(2-sulfamoyl-1,3-benzothiazol-5-yl)oxymethyl]triazol-1-yl]butanoyl]amino]propanoic acid (PubChem CID 25177873) has the molecular formula C26H29FN6O8S3 and a molecular weight of 668.75 g/mol. Its IUPAC name is (2S)-3-[[3-(2-fluoroethoxy)phenyl]methylsulfanyl]-2-[[(2S)-4-hydroxy-2-[4-[(2-sulfamoyl-1,3-benzothiazol-5-yl)oxymethyl]triazol-1-yl]butanoyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[[3-(2-fluoroethoxy)phenyl]methylsulfanyl]-2-[[(2S)-4-hydroxy-2-[4-[(2-sulfamoyl-1,3-benzothiazol-5-yl)oxymethyl]triazol-1-yl]butanoyl]amino]propanoic acid
PubChem CID25177873
Molecular FormulaC26H29FN6O8S3
Molecular Weight668.75 g/mol
Exact Mass668.12
IUPAC Name(2S)-3-[[3-(2-fluoroethoxy)phenyl]methylsulfanyl]-2-[[(2S)-4-hydroxy-2-[4-[(2-sulfamoyl-1,3-benzothiazol-5-yl)oxymethyl]triazol-1-yl]butanoyl]amino]propanoic acid
SMILESNS(=O)(=O)c1nc2cc(OCc3cn(C(CCO)C(=O)N[C@H](CSCc4cccc(OCCF)c4)C(=O)O)nn3)ccc2s1
InChIInChI=1S/C26H29FN6O8S3/c27-7-9-40-18-3-1-2-16(10-18)14-42-15-21(25(36)37)29-24(35)22(6-8-34)33-12-17(31-32-33)13-41-19-4-5-23-20(11-19)30-26(43-23)44(28,38)39/h1-5,10-12,21-22,34H,6-9,13-15H2,(H,29,35)(H,36,37)(H2,28,38,39)/t21-,22?/m1/s1
InChIKeyFHTQSCXTRUNRGM-ZMFCMNQTSA-N
XLogP1.89
TPSA208.85 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds17
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.75
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze (2S)-3-[[3-(2-fluoroethoxy)phenyl]methylsulfanyl]-2-[[(2S)-4-hydroxy-2-[4-[(2-sulfamoyl-1,3-benzothiazol-5-yl)oxymethyl]triazol-1-yl]butanoyl]amino]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[[3-(2-fluoroethoxy)phenyl]methoxy]-2-[[2-[4-[(2-sulfamoyl-1,3-benzothiazol-5-yl)oxymethyl]triazol-1-yl]acetyl]amino]propanoic acid
CID 74398769
2-[[3-(4-fluorophenyl)-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]propanoyl]amino]-3-[[3-(2-hydroxyethoxy)phenyl]methoxy]propanoic acid
CID 59552592
2-[[(2S)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]-3-phenylpropanoic acid
CID 68764232
(2R)-3-[(3-propoxyphenyl)methylsulfanyl]-2-[[2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxy]triazol-1-yl]acetyl]amino]propanoic acid
CID 59552644
(2S,5S)-2-[[3-(2-hydroxyethoxy)phenyl]methoxymethyl]-6-methyl-4-oxo-5-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]heptanoic acid
CID 159231829
3-[4-[(2S)-1-fluoro-3-hydroxypropan-2-yl]oxyphenyl]-2-[[(2R)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]propanoic acid
CID 68797020
(2S)-3-[4-(1-fluoro-3-hydroxypropan-2-yl)oxyphenyl]-2-[[(2R)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]propanoic acid
CID 25176952
(2S)-2-[[3-(2-fluoroethoxy)phenyl]methylsulfinylmethyl]-4-oxo-5-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]pentanoic acid
CID 162087271
carbon dioxide;6-[[1-[(2S,5R)-1-[4-(2-fluoroethoxy)phenyl]-3-oxo-5-phenylheptan-2-yl]triazol-4-yl]methoxy]-1,3-benzothiazole-2-sulfonamide
CID 158664245
2-[[3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 68764310
2-[[(2S)-3-methyl-2-[4-[(2-sulfamoyl-1,3-benzothiazol-6-yl)oxymethyl]triazol-1-yl]butanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 68764308
carbon dioxide;N-[2-[[3-(3-fluoro-2-hydroxypropoxy)phenyl]methoxy]ethyl]-2-[4-[(2-sulfamoyl-1,3-benzothiazol-5-yl)oxymethyl]triazol-1-yl]acetamide
CID 158210326

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[3-(2-fluoroethoxy)phenyl]methylsulfanyl]-2-[[(2S)-4-hydroxy-2-[4-[(2-sulfamoyl-1,3-benzothiazol-5-yl)oxymethyl]triazol-1-yl]butanoyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[[3-(2-fluoroethoxy)phenyl]methylsulfanyl]-2-[[(2S)-4-hydroxy-2-[4-[(2-sulfamoyl-1,3-benzothiazol-5-yl)oxymethyl]triazol-1-yl]butanoyl]amino]propanoic acid (CID 25177873) is (2S)-3-[[3-(2-fluoroethoxy)phenyl]methylsulfanyl]-2-[[(2S)-4-hydroxy-2-[4-[(2-sulfamoyl-1,3-benzothiazol-5-yl)oxymethyl]triazol-1-yl]butanoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[[3-(2-fluoroethoxy)phenyl]methylsulfanyl]-2-[[(2S)-4-hydroxy-2-[4-[(2-sulfamoyl-1,3-benzothiazol-5-yl)oxymethyl]triazol-1-yl]butanoyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[[3-(2-fluoroethoxy)phenyl]methylsulfanyl]-2-[[(2S)-4-hydroxy-2-[4-[(2-sulfamoyl-1,3-benzothiazol-5-yl)oxymethyl]triazol-1-yl]butanoyl]amino]propanoic acid is NS(=O)(=O)c1nc2cc(OCc3cn(C(CCO)C(=O)N[C@H](CSCc4cccc(OCCF)c4)C(=O)O)nn3)ccc2s1.
What is the InChIKey of (2S)-3-[[3-(2-fluoroethoxy)phenyl]methylsulfanyl]-2-[[(2S)-4-hydroxy-2-[4-[(2-sulfamoyl-1,3-benzothiazol-5-yl)oxymethyl]triazol-1-yl]butanoyl]amino]propanoic acid?
The InChIKey is FHTQSCXTRUNRGM-ZMFCMNQTSA-N. The full InChI is InChI=1S/C26H29FN6O8S3/c27-7-9-40-18-3-1-2-16(10-18)14-42-15-21(25(36)37)29-24(35)22(6-8-34)33-12-17(31-32-33)13-41-19-4-5-23-20(11-19)30-26(43-23)44(28,38)39/h1-5,10-12,21-22,34H,6-9,13-15H2,(H,29,35)(H,36,37)(H2,28,38,39)/t21-,22?/m1/s1.
What are the key properties of (2S)-3-[[3-(2-fluoroethoxy)phenyl]methylsulfanyl]-2-[[(2S)-4-hydroxy-2-[4-[(2-sulfamoyl-1,3-benzothiazol-5-yl)oxymethyl]triazol-1-yl]butanoyl]amino]propanoic acid?
(2S)-3-[[3-(2-fluoroethoxy)phenyl]methylsulfanyl]-2-[[(2S)-4-hydroxy-2-[4-[(2-sulfamoyl-1,3-benzothiazol-5-yl)oxymethyl]triazol-1-yl]butanoyl]amino]propanoic acid has a molecular weight of 668.75 g/mol, XLogP of 1.89, 17 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[[3-(2-fluoroethoxy)phenyl]methylsulfanyl]-2-[[(2S)-4-hydroxy-2-[4-[(2-sulfamoyl-1,3-benzothiazol-5-yl)oxymethyl]triazol-1-yl]butanoyl]amino]propanoic acid is sourced from PubChem (CID 25177873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).